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ACROSORGANICS-ZINC04262337

 MMsINC code: MMs00017436
Type: Ionized
Formula: C25H20NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1(CCc2c1cccc2)C(=O)[O-]
InChI:   InChI=1/C25H21NO4/c27-23(28)25(14-13-16-7-1-6-12-22(16)25)26-24(29)30-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21H,13-15H2,(H,26,29)(H,27,28)/p-1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.438 g/mol  logS: -6.50247  SlogP: 3.42817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103586  Sterimol/B1: 3.21544  Sterimol/B2: 4.34187  Sterimol/B3: 6.08506
  Sterimol/B4: 7.31726  Sterimol/L: 16.2014 
 
 Surface and Volume Properties
  Accessible surface: 665.348  Positive charged surface: 353.423  Negative charged surface: 301.111  Volume: 381.625
  Hydrophobic surface: 562.163  Hydrophilic surface: 103.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00017435
ACROSORGANICS-ZINC04262337